[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate

C24H37NO5 — CID 54071345

IUPAC[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate
SMILESCC(C)CC(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1OC(=O)C1(C)CC(C)C1
InChIInChI=1S/C24H37NO5/c1-15(2)10-21(27)29-19-9-8-17(18(26)14-25-23(4,5)6)11-20(19)30-22(28)24(7)12-16(3)13-24/h8-9,11,15-16,18,25-26H,10,12-14H2,1-7H3
InChIKeyMGRGHMIIHULTHZ-UHFFFAOYSA-N
MW419.56 g/mol
LogP4.40
Rot. Bonds8

About [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate

[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate (PubChem CID 54071345) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate
PubChem CID54071345
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Name[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate
SMILESCC(C)CC(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1OC(=O)C1(C)CC(C)C1
InChIInChI=1S/C24H37NO5/c1-15(2)10-21(27)29-19-9-8-17(18(26)14-25-23(4,5)6)11-20(19)30-22(28)24(7)12-16(3)13-24/h8-9,11,15-16,18,25-26H,10,12-14H2,1-7H3
InChIKeyMGRGHMIIHULTHZ-UHFFFAOYSA-N
XLogP4.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride
CID 70551778
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate
CID 13080840
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride
CID 70552120
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
CID 54083988
[4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride
CID 70552688
[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride
CID 70554536
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 70555563
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate
CID 54405113
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride
CID 70554518

Frequently Asked Questions

What is the IUPAC name of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate?
The IUPAC name of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate (CID 54071345) is [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate is CC(C)CC(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1OC(=O)C1(C)CC(C)C1.
What is the InChIKey of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate?
The InChIKey is MGRGHMIIHULTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO5/c1-15(2)10-21(27)29-19-9-8-17(18(26)14-25-23(4,5)6)11-20(19)30-22(28)24(7)12-16(3)13-24/h8-9,11,15-16,18,25-26H,10,12-14H2,1-7H3.
What are the key properties of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate?
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate has a molecular weight of 419.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 54071345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).